N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1-benzothiophen-5-amine

C15H15N3O2S — CID 43687800

IUPACN-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1-benzothiophen-5-amine
SMILESCOc1ncnc(OC)c1CNc1ccc2sccc2c1
InChIInChI=1S/C15H15N3O2S/c1-19-14-12(15(20-2)18-9-17-14)8-16-11-3-4-13-10(7-11)5-6-21-13/h3-7,9,16H,8H2,1-2H3
InChIKeyLXPKHWHTJYRILL-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.32
Rot. Bonds5

About N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1-benzothiophen-5-amine

N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1-benzothiophen-5-amine (PubChem CID 43687800) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1-benzothiophen-5-amine.

Molecular Properties

Compound NameN-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1-benzothiophen-5-amine
PubChem CID43687800
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC NameN-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1-benzothiophen-5-amine
SMILESCOc1ncnc(OC)c1CNc1ccc2sccc2c1
InChIInChI=1S/C15H15N3O2S/c1-19-14-12(15(20-2)18-9-17-14)8-16-11-3-4-13-10(7-11)5-6-21-13/h3-7,9,16H,8H2,1-2H3
InChIKeyLXPKHWHTJYRILL-UHFFFAOYSA-N
XLogP3.32
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1-benzothiophen-5-amine?
The IUPAC name of N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1-benzothiophen-5-amine (CID 43687800) is N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1-benzothiophen-5-amine.
What is the SMILES notation for N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1-benzothiophen-5-amine?
The canonical SMILES for N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1-benzothiophen-5-amine is COc1ncnc(OC)c1CNc1ccc2sccc2c1.
What is the InChIKey of N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1-benzothiophen-5-amine?
The InChIKey is LXPKHWHTJYRILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-19-14-12(15(20-2)18-9-17-14)8-16-11-3-4-13-10(7-11)5-6-21-13/h3-7,9,16H,8H2,1-2H3.
What are the key properties of N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1-benzothiophen-5-amine?
N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1-benzothiophen-5-amine has a molecular weight of 301.37 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1-benzothiophen-5-amine is sourced from PubChem (CID 43687800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).